def testOpenMM1ab1_CUDA(self):
output_path = "tests/data/openmm_1ab1_CUDA"
controlFile = "tests/data/templetized_controlFile_1ab1_md_CUDA.conf"
adaptiveSampling.main(controlFile)
self.check_succesful_simulation(output_path, 2, 4)
# ensure all replicas have enough time to check the output before
# deleting it
time.sleep(10)
# cleanup
utilities.cleanup(output_path)
def testRestartXTC(self):
output_path = "tests/data/openmm_xtc_restart"
controlFile = "tests/data/controlFile_restart_xtc.conf"
if os.path.exists(output_path):
shutil.rmtree(output_path)
shutil.copytree("tests/data/restart_xtc", output_path)
adaptiveSampling.main(controlFile)
self.check_succesful_simulation(output_path, 2, 1)
# cleanup
utilities.cleanup(output_path)
def cleanDiscretizedFolder(self):
utilities.cleanup(self.discretizedFolder)
utilities.makeFolder(self.discretizedFolder)
